CID 76890

3361-13-5

Structural Information

Molecular Formula
C13H12O4
SMILES
CCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C13H12O4/c1-3-12(14)16-9-4-5-10-8(2)6-13(15)17-11(10)7-9/h4-7H,3H2,1-2H3
InChIKey
IOKUIFTUULBXMB-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxochromen-7-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

232.07356 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.080836 146.3
[M+Na]+ 255.062778 156.5
[M-H]- 231.066284 152.5
[M+NH4]+ 250.107383 164.6
[M+K]+ 271.036718 155.6
[M+H-H2O]+ 215.070820 140.1
[M+HCOO]- 277.071761 168.9
[M+CH3COO]- 291.087411 191.2
[M+Na-2H]- 253.048226 153.4
[M]+ 232.07301142 152.0
[M]- 232.07410858 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe